(2E)-4-(chloromethylsulfanyl)-2-[4-(chloromethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenole

C10H10Cl2S4Se4 — CID 11082799

IUPAC(2E)-4-(chloromethylsulfanyl)-2-[4-(chloromethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenole
SMILESCSC1=C(SCCl)[Se]/C(=C2\[Se]C(SC)=C(SCCl)[Se]2)[Se]1
InChIInChI=1S/C10H10Cl2S4Se4/c1-13-5-7(15-3-11)19-9(17-5)10-18-6(14-2)8(20-10)16-4-12/h3-4H2,1-2H3/b10-9+
InChIKeyUWXPBDBNSUXLNW-MDZDMXLPSA-N
MW645.20 g/mol
LogP3.80
Rot. Bonds6

About (2E)-4-(chloromethylsulfanyl)-2-[4-(chloromethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenole

(2E)-4-(chloromethylsulfanyl)-2-[4-(chloromethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenole (PubChem CID 11082799) has the molecular formula C10H10Cl2S4Se4 and a molecular weight of 645.20 g/mol. Its IUPAC name is (2E)-4-(chloromethylsulfanyl)-2-[4-(chloromethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenole.

Molecular Properties

Compound Name(2E)-4-(chloromethylsulfanyl)-2-[4-(chloromethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenole
PubChem CID11082799
Molecular FormulaC10H10Cl2S4Se4
Molecular Weight645.20 g/mol
Exact Mass647.57
IUPAC Name(2E)-4-(chloromethylsulfanyl)-2-[4-(chloromethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenole
SMILESCSC1=C(SCCl)[Se]/C(=C2\[Se]C(SC)=C(SCCl)[Se]2)[Se]1
InChIInChI=1S/C10H10Cl2S4Se4/c1-13-5-7(15-3-11)19-9(17-5)10-18-6(14-2)8(20-10)16-4-12/h3-4H2,1-2H3/b10-9+
InChIKeyUWXPBDBNSUXLNW-MDZDMXLPSA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.20
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-(chloromethylsulfanyl)-2-[4-(chloromethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenole?
The IUPAC name of (2E)-4-(chloromethylsulfanyl)-2-[4-(chloromethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenole (CID 11082799) is (2E)-4-(chloromethylsulfanyl)-2-[4-(chloromethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenole.
What is the SMILES notation for (2E)-4-(chloromethylsulfanyl)-2-[4-(chloromethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenole?
The canonical SMILES for (2E)-4-(chloromethylsulfanyl)-2-[4-(chloromethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenole is CSC1=C(SCCl)[Se]/C(=C2\[Se]C(SC)=C(SCCl)[Se]2)[Se]1.
What is the InChIKey of (2E)-4-(chloromethylsulfanyl)-2-[4-(chloromethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenole?
The InChIKey is UWXPBDBNSUXLNW-MDZDMXLPSA-N. The full InChI is InChI=1S/C10H10Cl2S4Se4/c1-13-5-7(15-3-11)19-9(17-5)10-18-6(14-2)8(20-10)16-4-12/h3-4H2,1-2H3/b10-9+.
What are the key properties of (2E)-4-(chloromethylsulfanyl)-2-[4-(chloromethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenole?
(2E)-4-(chloromethylsulfanyl)-2-[4-(chloromethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenole has a molecular weight of 645.20 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(chloromethylsulfanyl)-2-[4-(chloromethylsulfanyl)-5-methylsulfanyl-1,3-diselenol-2-ylidene]-5-methylsulfanyl-1,3-diselenole is sourced from PubChem (CID 11082799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).